[BUG] Compilation fails in v2.7.2 due to syntax error and missing object file.

[hongyi-zhao]

Description

WannierTools v2.7.2 fails to compile with Intel Fortran Compiler due to two issues:

1. Syntax error in module.f90 (missing comma)
2. Missing orbital_hall.o in Makefile.intel-mpi-with-ARPACK

Environment

• WannierTools version: v2.7.2
• Compiler: Intel Fortran Compiler Classic (ifort) with OneAPI 2024.2.0
• System: Linux
• MPI: Intel MPI
• ARPACK: arpack-ng/master-oneapi.2024.2.0
• BLAS/LAPACK: Intel MKL

Error Messages

Error 1: Syntax Error

module.f90(497): error #5082: Syntax error, found IDENTIFIER 'LINEAR_OPTIC_CALC' when expecting one of: , <END-OF-STATEMENT> ; /
                          linear_optic_calc, BPVE_calc, Intra_orbital_hall_calc
--------------------------^

Error 2: Linking Error

ld: main.o: in function `MAIN__':
main.f90:(.text+0x4043): undefined reference to `intra_orbital_hall_conductivity_'
make: *** [Makefile.intel-mpi-with-ARPACK:41: main] Error 1

Root Cause

1. Line 496 in src/module.f90: Missing comma after BdG_phase_calc
2. Makefile.intel-mpi-with-ARPACK: Missing orbital_hall.o in the OBJ list, even though orbital_hall.f90 exists and contains the required subroutine Intra_Orbital_hall_conductivity

Steps to Reproduce

1. Clone WannierTools repository
2. git checkout v2.7.2
3. cd src

$ module load oneapi/2024.2.0
$ module load arpack-ng/master-oneapi.2024.2.0

$ echo $ARPACK_NG_ROOT 
/home/werner/Public/repo/github.com/opencollab/arpack-ng/master-oneapi.2024.2.0
$ ls $ARPACK_NG_ROOT
include  lib

$ make clean -f Makefile.intel-mpi-with-ARPACK
$ make ARPACK="-L${ARPACK_NG_ROOT}/lib -larpack" F90="mpiifort -fpp -DMPI -fpe3 -O3 -DARPACK -DINTELMKL" CC="mpiicc -cpp -O3 -DINTELMKL" -f Makefile.intel-mpi-with-ARPACK

Solution

Apply the following two fixes:

Fix 1: Add missing comma in module.f90

sed -i 's/BdG_phase_calc &/BdG_phase_calc, \&/' src/module.f90

or manually edit line 496:

# Before (incorrect):
valley_projection_calc, Matrix_Element_calc, BdGChern_calc, SlabBdG_calc, BdG_phase_calc &

# After (correct):  
valley_projection_calc, Matrix_Element_calc, BdGChern_calc, SlabBdG_calc, BdG_phase_calc, &

Fix 2: Add orbital_hall.o to Makefile

sed -i 's/2D_TSC\.o optic\.o\\/2D_TSC.o optic.o orbital_hall.o \\/' src/Makefile.intel-mpi-with-ARPACK

or manually edit the OBJ line in Makefile.intel-mpi-with-ARPACK:

# Before:
2D_TSC.o optic.o\

# After:
2D_TSC.o optic.o orbital_hall.o \

Verification

After applying both fixes, compilation completes successfully:

$ make clean -f Makefile.intel-mpi-with-ARPACK
$ make ARPACK="-L${ARPACK_NG_ROOT}/lib -larpack" F90="mpiifort -fpp -DMPI -fpe3 -O3 -DARPACK -DINTELMKL" CC="mpiicc -cpp -O3 -DINTELMKL" -f Makefile.intel-mpi-with-ARPACK

Suggested Action

Please apply these fixes to the v2.7.2 release or create a patch release v2.7.3 with these corrections.

Additional Notes

• The function Intra_Orbital_hall_conductivity exists in orbital_hall.f90 but was not being compiled due to missing makefile entry
• This issue likely affects all users trying to compile v2.7.2 with Intel compilers
• The syntax error suggests the code may not have been tested with strict Fortran compilers before release

Regards,
Zhao

[hongyi-zhao]

See 35d6bd6 for the related PR.

[xuey06]

Dear Zhao,
There are some problerms in calculations for wire bands of a 3D system in V2.7.2. How can I fix it?
Regars,
Yang

[hongyi-zhao]

Dear Zhao, There are some problerms in calculations for wire bands of a 3D system in V2.7.2. How can I fix it? Regars, Yang

我觉得这样的问题，应该在讨论群里问啊；或者请教核心开发者。